Even order contributions to relative energies vanish for antisymmetric perturbations
OA von Lilienfeld, G Domenichini - arXiv preprint arXiv:2306.16409, 2023 - arxiv.org
When using perturbation theory around an averaged electronic reference Hamiltonians,
even order contributions to energy differences between any two iso-electronic compounds …
even order contributions to energy differences between any two iso-electronic compounds …
Optimization of general molecular properties in the equilibrium geometry using quantum alchemy: An inverse molecular design approach
T Shiraogawa, J Hasegawa - The Journal of Physical Chemistry A, 2023 - ACS Publications
Inverse molecular design allows the optimization of molecules in chemical space and is
promising for accelerating the development of functional molecules and materials. To design …
promising for accelerating the development of functional molecules and materials. To design …
Quantum optimal control theory for a molecule interacting with a plasmonic nanoparticle
In this work, we extend the quantum optimal control theory of molecules subject to laser
pulses to the case of molecules close to plasmonic metal nanoparticles. Explicitly including …
pulses to the case of molecules close to plasmonic metal nanoparticles. Explicitly including …
[PDF][PDF] Theoretical Studies of Functional Molecular Systems and Heterogeneous Catalysts
M EHARA - Laser, 2011 - ims.ac.jp
We develop the accurate electronic structure theories and investigate the photochemistry
and catalysis theoretically. Currently, our focuses are following research subjects.(1) …
and catalysis theoretically. Currently, our focuses are following research subjects.(1) …